marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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[2] Fix/237 #241

Closed fgrunewald closed 2 years ago

fgrunewald commented 2 years ago

Allows parsing and handling of volumes and residue templates. However, I don't like the mess of different processors setting hidden attributes. I think I'll get rid of the volumes and templates attribute of topology and meta-molecule and instead hand them down as processor arguments.